GENERAL INFO
| Title: | 4_bp86_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97702 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C15H14 |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -580.227864635 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -580.2278646 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0965 | 0.0182 | 0.0979 | 0.1386 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.2681 | -87.9789 | -81.3471 | -1.6207 | -0.2464 | 1.5793 |
Report data
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